25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione

C22H29N5O3 — CID 135117126

IUPAC25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione
SMILESCc1ccc2cc1OCCn1cc(nn1)CCCC(=O)N1CCCCC1CNC2=O
InChIInChI=1S/C22H29N5O3/c1-16-8-9-17-13-20(16)30-12-11-26-15-18(24-25-26)5-4-7-21(28)27-10-3-2-6-19(27)14-23-22(17)29/h8-9,13,15,19H,2-7,10-12,14H2,1H3,(H,23,29)
InChIKeyQECCUVVHXHWTKI-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.11
Rot. Bonds

About 25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione

25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione (PubChem CID 135117126) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione.

Molecular Properties

Compound Name25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione
PubChem CID135117126
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione
SMILESCc1ccc2cc1OCCn1cc(nn1)CCCC(=O)N1CCCCC1CNC2=O
InChIInChI=1S/C22H29N5O3/c1-16-8-9-17-13-20(16)30-12-11-26-15-18(24-25-26)5-4-7-21(28)27-10-3-2-6-19(27)14-23-22(17)29/h8-9,13,15,19H,2-7,10-12,14H2,1H3,(H,23,29)
InChIKeyQECCUVVHXHWTKI-UHFFFAOYSA-N
XLogP2.11
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione with MolForge

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Related Compounds

6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione
CID 135118423
(4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride
CID 154911658
(17S)-17-[(1R)-1-hydroxyethyl]-12-(2-methoxy-2-methylpropanoyl)-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
CID 131916894
(17S)-17-[(1R)-1-hydroxyethyl]-23-methyl-12-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
CID 131906211
(12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-24-methyl-18-(2-methylpropyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone
CID 131927008
(5R,8S)-16-methyl-20-(pyridin-4-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154563331
(5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154566121
21-hydroxy-14-methoxy-11-oxa-1,6,7,8,19-pentazatetracyclo[19.3.1.15,8.012,17]hexacosa-5(26),6,12(17),13,15-pentaene-2,18-dione
CID 135101677
(17S)-12-[(4-fluoro-2-methoxyphenyl)methyl]-17-[(1R)-1-hydroxyethyl]-23-methyl-2-oxa-6,7,8,12,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(23),7,9(25),20(24),21-pentaene-16,19-dione
CID 131930179
(5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154567861
6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione
CID 135115148
(5R,8S)-16-methyl-20-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154563887

Frequently Asked Questions

What is the IUPAC name of 25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione?
The IUPAC name of 25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione (CID 135117126) is 25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione.
What is the SMILES notation for 25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione?
The canonical SMILES for 25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione is Cc1ccc2cc1OCCn1cc(nn1)CCCC(=O)N1CCCCC1CNC2=O.
What is the InChIKey of 25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione?
The InChIKey is QECCUVVHXHWTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-16-8-9-17-13-20(16)30-12-11-26-15-18(24-25-26)5-4-7-21(28)27-10-3-2-6-19(27)14-23-22(17)29/h8-9,13,15,19H,2-7,10-12,14H2,1H3,(H,23,29).
What are the key properties of 25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione?
25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione has a molecular weight of 411.51 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione is sourced from PubChem (CID 135117126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).